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LiTb2S3

Alexandria ALEX

Alex-ID: agm012525141 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiTb2S3
Alex-ID
agm012525141
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
500.78
ų
Cell a
5.5118
Å
Cell b
7.7922
Å
Cell c
11.6598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2S3
Li
4.00 · 16.7%
Tb
8.00 · 33.3%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.2479
eV/atom
Corrected total energy
-148.1918
eV
Raw total energy
-140.2302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
4.3664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

LiTbS2 LiTb3S4

Computed at

2025-04-15 06:44:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012525141).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm012525141
data_agm012525141
_cell_length_a     5.51182
_cell_length_b     7.79216
_cell_length_c     11.65976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.77514
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.25000 0.89062 0.08327 1.00000
  Li2 Li 0.25000 0.39062 0.41673 1.00000
  Li3 Li 0.75000 0.60938 0.58327 1.00000
  Li4 Li 0.75000 0.10938 0.91673 1.00000
  Tb1 Tb 0.25000 0.87426 0.75161 1.00000
  Tb2 Tb 0.25000 0.37426 0.74839 1.00000
  Tb3 Tb 0.25000 0.87171 0.41674 1.00000
  Tb4 Tb 0.25000 0.37171 0.08326 1.00000
  Tb5 Tb 0.75000 0.62829 0.91674 1.00000
  Tb6 Tb 0.75000 0.12829 0.58326 1.00000
  Tb7 Tb 0.75000 0.62574 0.25161 1.00000
  Tb8 Tb 0.75000 0.12574 0.24839 1.00000
  S1 S 0.25000 0.62473 0.58369 1.00000
  S2 S 0.25000 0.12473 0.91631 1.00000
  S3 S 0.25000 0.62849 0.91993 1.00000
  S4 S 0.25000 0.12849 0.58007 1.00000
  S5 S 0.25000 0.62356 0.24882 1.00000
  S6 S 0.25000 0.12356 0.25118 1.00000
  S7 S 0.75000 0.87644 0.74882 1.00000
  S8 S 0.75000 0.37644 0.75118 1.00000
  S9 S 0.75000 0.87151 0.41993 1.00000
  S10 S 0.75000 0.37151 0.08007 1.00000
  S11 S 0.75000 0.87527 0.08369 1.00000
  S12 S 0.75000 0.37527 0.41631 1.00000
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